#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7209049
loop_
_publ_author_name
'Bezzu, C. Grazia'
'Kariuki, Benson M.'
'Helliwell, Madeleine'
'Tuna, Floriana'
'Warren, John E.'
'Allan, David R.'
'McKeown, Neil B.'
_publ_section_title
;
 In-situ coordination chemistry within cobalt-containing phthalocyanine
 nanoporous crystals
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1545
_journal_paper_doi               10.1039/c2ce26463c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C152.50 H176.50 Co N11.50 O8.50'
_chemical_formula_sum            'C152.5 H176.5 Co N11.5 O8.5'
_chemical_formula_weight         2365.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   37.3922(2)
_cell_length_b                   37.3922(2)
_cell_length_c                   37.3922(2)
_cell_measurement_reflns_used    8109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      0.75
_cell_volume                     52280.9(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Diamond, I19'
_diffrn_measurement_method       'Rigaku Saturn 724 CCD detector'
_diffrn_radiation_monochromator  'Double-crystal with Si 111'
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            204441
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             15204
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.0081(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8991
_refine_ls_number_restraints     1064
_refine_ls_restrained_S_all      2.088
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4504
_refine_ls_wR_factor_ref         0.4565
_reflns_number_gt                8109
_reflns_number_total             8991
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce26463c.txt
_cod_data_source_block           10colu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_original_formula_sum        'C152.50 H176.50 Co N11.50 O8.50'
_cod_database_code               7209049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'-y+1/2, x, z'
'y, x, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, -x+1/2, -z+1/2'
'y, z, x'
'-y+1/2, -z+1/2, x'
'y, -z+1/2, -x+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'z, -y+1/2, x'
'z, y, -x+1/2'
'z, x, y'
'-z+1/2, x, -y+1/2'
'-z+1/2, -x+1/2, y'
'z, -x+1/2, -y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'-x+1/2, z, y'
'x, -z+1/2, y'
'x, z, -y+1/2'
'-x, -y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'y-1/2, -x, -z'
'-y, -x, z-1/2'
'-y, x-1/2, -z'
'y-1/2, x-1/2, z-1/2'
'-y, -z, -x'
'y-1/2, z-1/2, -x'
'-y, z-1/2, x-1/2'
'y-1/2, -z, x-1/2'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-1/2'
'-z, y-1/2, -x'
'-z, -y, x-1/2'
'-z, -x, -y'
'z-1/2, -x, y-1/2'
'z-1/2, x-1/2, -y'
'-z, x-1/2, y-1/2'
'x-1/2, z-1/2, y-1/2'
'x-1/2, -z, -y'
'-x, z-1/2, -y'
'-x, -z, y-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.91482(10) 0.31474(9) 0.29519(9) 0.0326(7) Uani 1 1 d . . .
C2 C 0.91026(10) 0.32583(9) 0.33228(9) 0.0336(8) Uani 1 1 d . . .
C3 C 0.91082(10) 0.29471(9) 0.35216(9) 0.0341(8) Uani 1 1 d . . .
C4 C 0.91494(10) 0.26514(9) 0.32725(8) 0.0313(7) Uani 1 1 d . . .
C5 C 0.90298(11) 0.35900(9) 0.34821(9) 0.0354(8) Uani 1 1 d . . .
H5 H 0.9024 0.3805 0.3346 0.043 Uiso 1 1 calc R . .
C6 C 0.89663(10) 0.35890(9) 0.38459(9) 0.0344(8) Uani 1 1 d . A .
C7 C 0.89653(11) 0.32690(9) 0.40480(9) 0.0370(8) Uani 1 1 d . A .
C8 C 0.90381(9) 0.29401(6) 0.38823(7) 0.0381(8) Uani 1 1 d . . .
H8 H 0.9039 0.2723 0.4014 0.046 Uiso 1 1 calc R . .
C9 C 0.88434(9) 0.42012(6) 0.38734(7) 0.0431(17) Uani 0.731(9) 1 d PRDU A 1
C10 C 0.91311(9) 0.44366(6) 0.38708(7) 0.0562(18) Uani 0.731(9) 1 d PRDU A 1
C11 C 0.90930(9) 0.47751(6) 0.37222(7) 0.065(2) Uani 0.731(9) 1 d PRDU A 1
H11 H 0.9290 0.4936 0.3720 0.078 Uiso 0.731(9) 1 calc PR A 1
C12 C 0.87670(9) 0.48784(6) 0.35762(7) 0.070(2) Uani 0.731(9) 1 d PRDU A 1
H12 H 0.8741 0.5110 0.3475 0.084 Uiso 0.731(9) 1 calc PR A 1
C13 C 0.84793(9) 0.46431(6) 0.35788(7) 0.060(2) Uani 0.731(9) 1 d PRDU A 1
H13 H 0.8257 0.4714 0.3479 0.072 Uiso 0.731(9) 1 calc PR A 1
C14 C 0.85175(9) 0.43045(6) 0.37275(7) 0.0465(16) Uani 0.731(9) 1 d PRDU A 1
C15 C 0.9479(3) 0.4333(3) 0.4043(3) 0.073(2) Uani 0.731(9) 1 d PDU A 1
H15 H 0.9523 0.4074 0.3993 0.088 Uiso 0.731(9) 1 calc PR A 1
C16 C 0.9443(4) 0.4380(3) 0.4451(3) 0.084(3) Uani 0.731(9) 1 d PDU A 1
H16A H 0.9667 0.4311 0.4567 0.127 Uiso 0.731(9) 1 calc PR A 1
H16B H 0.9248 0.4228 0.4539 0.127 Uiso 0.731(9) 1 calc PR A 1
H16C H 0.9390 0.4631 0.4505 0.127 Uiso 0.731(9) 1 calc PR A 1
C17 C 0.9804(3) 0.4549(4) 0.3905(4) 0.103(4) Uani 0.731(9) 1 d PDU A 1
H17A H 1.0022 0.4466 0.4025 0.154 Uiso 0.731(9) 1 calc PR A 1
H17B H 0.9768 0.4803 0.3956 0.154 Uiso 0.731(9) 1 calc PR A 1
H17C H 0.9828 0.4514 0.3647 0.154 Uiso 0.731(9) 1 calc PR A 1
C18 C 0.8201(2) 0.4029(2) 0.37604(19) 0.0540(18) Uani 0.731(9) 1 d PDU A 1
H18 H 0.8302 0.3789 0.3703 0.065 Uiso 0.731(9) 1 calc PR A 1
C19 C 0.7874(3) 0.4080(4) 0.3513(3) 0.082(3) Uani 0.731(9) 1 d PDU A 1
H19A H 0.7698 0.3891 0.3560 0.123 Uiso 0.731(9) 1 calc PR A 1
H19B H 0.7950 0.4068 0.3263 0.123 Uiso 0.731(9) 1 calc PR A 1
H19C H 0.7764 0.4314 0.3560 0.123 Uiso 0.731(9) 1 calc PR A 1
C20 C 0.8058(3) 0.4006(3) 0.4145(2) 0.060(2) Uani 0.731(9) 1 d PDU A 1
H20A H 0.8259 0.3974 0.4310 0.090 Uiso 0.731(9) 1 calc PR A 1
H20B H 0.7894 0.3803 0.4165 0.090 Uiso 0.731(9) 1 calc PR A 1
H20C H 0.7930 0.4227 0.4204 0.090 Uiso 0.731(9) 1 calc PR A 1
C9A C 0.8907(3) 0.4245(4) 0.3884(5) 0.037(3) Uani 0.269(9) 1 d PDU A 2
C10A C 0.9225(4) 0.4426(4) 0.3937(6) 0.056(4) Uani 0.269(9) 1 d PDU A 2
C11A C 0.9234(4) 0.4786(4) 0.3844(6) 0.055(4) Uani 0.269(9) 1 d PDU A 2
H11A H 0.9439 0.4928 0.3893 0.066 Uiso 0.269(9) 1 calc PR A 2
C12A C 0.8938(4) 0.4932(4) 0.3678(5) 0.054(4) Uani 0.269(9) 1 d PDU A 2
H12A H 0.8954 0.5172 0.3596 0.065 Uiso 0.269(9) 1 calc PR A 2
C13A C 0.8621(4) 0.4752(3) 0.3625(4) 0.043(3) Uani 0.269(9) 1 d PDU A 2
H13A H 0.8424 0.4862 0.3507 0.052 Uiso 0.269(9) 1 calc PR A 2
C14A C 0.8601(3) 0.4400(4) 0.3752(6) 0.057(4) Uani 0.269(9) 1 d PDU A 2
C15A C 0.9543(4) 0.4257(6) 0.4115(6) 0.074(6) Uani 0.269(9) 1 d PDU A 2
H15A H 0.9494 0.4000 0.4167 0.088 Uiso 0.269(9) 1 calc PR A 2
C16A C 0.9614(9) 0.4461(11) 0.4467(6) 0.095(8) Uani 0.269(9) 1 d PDU A 2
H16D H 0.9817 0.4353 0.4592 0.142 Uiso 0.269(9) 1 calc PR A 2
H16E H 0.9401 0.4449 0.4619 0.142 Uiso 0.269(9) 1 calc PR A 2
H16F H 0.9668 0.4712 0.4413 0.142 Uiso 0.269(9) 1 calc PR A 2
C17A C 0.9883(5) 0.4292(9) 0.3878(7) 0.087(6) Uani 0.269(9) 1 d PDU A 2
H17D H 1.0087 0.4185 0.4002 0.131 Uiso 0.269(9) 1 calc PR A 2
H17E H 0.9931 0.4545 0.3831 0.131 Uiso 0.269(9) 1 calc PR A 2
H17F H 0.9843 0.4167 0.3651 0.131 Uiso 0.269(9) 1 calc PR A 2
C18A C 0.8258(4) 0.4160(5) 0.3731(3) 0.056(4) Uani 0.269(9) 1 d PDU A 2
H18A H 0.8344 0.3920 0.3651 0.067 Uiso 0.269(9) 1 calc PR A 2
C19A C 0.7963(4) 0.4265(6) 0.3462(4) 0.048(4) Uani 0.269(9) 1 d PDU A 2
H19D H 0.7765 0.4095 0.3479 0.072 Uiso 0.269(9) 1 calc PR A 2
H19E H 0.8061 0.4261 0.3219 0.072 Uiso 0.269(9) 1 calc PR A 2
H19F H 0.7876 0.4506 0.3518 0.072 Uiso 0.269(9) 1 calc PR A 2
C20A C 0.80738(16) 0.40956(11) 0.40923(12) 0.048(6) Uani 0.269(9) 1 d PDU A 2
H20D H 0.7861 0.3947 0.4057 0.071 Uiso 0.269(9) 1 calc PR A 2
H20E H 0.8003 0.4325 0.4197 0.071 Uiso 0.269(9) 1 calc PR A 2
H20F H 0.8240 0.3973 0.4254 0.071 Uiso 0.269(9) 1 calc PR A 2
C21 C 0.88853(16) 0.30082(11) 0.45979(12) 0.040(2) Uani 0.592(9) 1 d PRDU B 1
C22 C 0.86014(16) 0.27688(11) 0.46150(12) 0.0362(17) Uani 0.592(9) 1 d PRDU B 1
C23 C 0.86268(16) 0.24652(11) 0.48280(12) 0.057(2) Uani 0.592(9) 1 d PRDU B 1
H23 H 0.8433 0.2302 0.4840 0.069 Uiso 0.592(9) 1 calc PR B 1
C24 C 0.89362(16) 0.24010(11) 0.50238(12) 0.066(3) Uani 0.592(9) 1 d PRDU B 1
H24 H 0.8954 0.2193 0.5169 0.079 Uiso 0.592(9) 1 calc PR B 1
C25 C 0.92201(16) 0.26403(11) 0.50067(12) 0.065(3) Uani 0.592(9) 1 d PRDU B 1
H25 H 0.9432 0.2596 0.5141 0.078 Uiso 0.592(9) 1 calc PR B 1
C26 C 0.91946(16) 0.29439(11) 0.47937(12) 0.053(2) Uani 0.592(9) 1 d PRDU B 1
C27 C 0.8260(3) 0.2876(3) 0.4391(2) 0.052(2) Uani 0.592(9) 1 d PDU B 1
H27 H 0.8316 0.3106 0.4267 0.063 Uiso 0.592(9) 1 calc PR B 1
C28 C 0.8178(4) 0.2603(4) 0.4104(3) 0.088(4) Uani 0.592(9) 1 d PDU B 1
H28A H 0.8392 0.2564 0.3958 0.132 Uiso 0.592(9) 1 calc PR B 1
H28B H 0.7984 0.2693 0.3953 0.132 Uiso 0.592(9) 1 calc PR B 1
H28C H 0.8105 0.2378 0.4216 0.132 Uiso 0.592(9) 1 calc PR B 1
C29 C 0.7939(4) 0.2941(4) 0.4621(4) 0.067(3) Uani 0.592(9) 1 d PDU B 1
H29A H 0.7997 0.3121 0.4803 0.100 Uiso 0.592(9) 1 calc PR B 1
H29B H 0.7869 0.2718 0.4738 0.100 Uiso 0.592(9) 1 calc PR B 1
H29C H 0.7742 0.3028 0.4472 0.100 Uiso 0.592(9) 1 calc PR B 1
C30 C 0.9536(2) 0.3160(3) 0.4767(2) 0.057(2) Uani 0.592(9) 1 d PDU B 1
H30 H 0.9553 0.3247 0.4515 0.068 Uiso 0.592(9) 1 calc PR B 1
C31 C 0.9506(3) 0.3490(3) 0.5006(4) 0.071(3) Uani 0.592(9) 1 d PDU B 1
H31A H 0.9281 0.3615 0.4956 0.107 Uiso 0.592(9) 1 calc PR B 1
H31B H 0.9707 0.3651 0.4958 0.107 Uiso 0.592(9) 1 calc PR B 1
H31C H 0.9511 0.3417 0.5258 0.107 Uiso 0.592(9) 1 calc PR B 1
C32 C 0.9876(3) 0.2957(4) 0.4844(5) 0.092(4) Uani 0.592(9) 1 d PDU B 1
H32A H 1.0081 0.3119 0.4820 0.138 Uiso 0.592(9) 1 calc PR B 1
H32B H 0.9900 0.2760 0.4673 0.138 Uiso 0.592(9) 1 calc PR B 1
H32C H 0.9868 0.2862 0.5088 0.138 Uiso 0.592(9) 1 calc PR B 1
C21A C 0.8941(3) 0.3000(3) 0.4624(3) 0.031(2) Uani 0.408(9) 1 d PDU B 2
C22A C 0.8714(3) 0.2713(3) 0.4640(4) 0.054(3) Uani 0.408(9) 1 d PDU B 2
C23A C 0.8817(3) 0.2434(3) 0.4866(4) 0.045(2) Uani 0.408(9) 1 d PDU B 2
H23A H 0.8657 0.2243 0.4914 0.054 Uiso 0.408(9) 1 calc PR B 2
C24A C 0.9152(3) 0.2436(3) 0.5017(4) 0.058(3) Uani 0.408(9) 1 d PDU B 2
H24A H 0.9226 0.2232 0.5150 0.070 Uiso 0.408(9) 1 calc PR B 2
C25A C 0.9386(3) 0.2722(3) 0.4986(4) 0.059(3) Uani 0.408(9) 1 d PDU B 2
H25A H 0.9615 0.2718 0.5097 0.071 Uiso 0.408(9) 1 calc PR B 2
C26A C 0.9275(3) 0.3011(3) 0.4789(3) 0.052(3) Uani 0.408(9) 1 d PDU B 2
C27A C 0.8340(3) 0.2746(4) 0.4448(4) 0.050(3) Uani 0.408(9) 1 d PDU B 2
H27A H 0.8378 0.2894 0.4228 0.060 Uiso 0.408(9) 1 calc PR B 2
C28A C 0.8188(4) 0.2395(4) 0.4328(5) 0.072(4) Uani 0.408(9) 1 d PDU B 2
H28D H 0.8364 0.2269 0.4181 0.108 Uiso 0.408(9) 1 calc PR B 2
H28E H 0.7971 0.2437 0.4187 0.108 Uiso 0.408(9) 1 calc PR B 2
H28F H 0.8128 0.2249 0.4537 0.108 Uiso 0.408(9) 1 calc PR B 2
C29A C 0.8073(5) 0.2942(6) 0.4675(5) 0.064(5) Uani 0.408(9) 1 d PDU B 2
H29D H 0.8175 0.3172 0.4751 0.097 Uiso 0.408(9) 1 calc PR B 2
H29E H 0.8016 0.2798 0.4886 0.097 Uiso 0.408(9) 1 calc PR B 2
H29F H 0.7855 0.2985 0.4536 0.097 Uiso 0.408(9) 1 calc PR B 2
C30A C 0.9511(3) 0.3338(4) 0.4744(3) 0.050(3) Uani 0.408(9) 1 d PDU B 2
H30A H 0.9361 0.3531 0.4635 0.060 Uiso 0.408(9) 1 calc PR B 2
C31A C 0.9635(5) 0.3473(5) 0.5107(4) 0.069(4) Uani 0.408(9) 1 d PDU B 2
H31D H 0.9426 0.3519 0.5259 0.103 Uiso 0.408(9) 1 calc PR B 2
H31E H 0.9771 0.3695 0.5077 0.103 Uiso 0.408(9) 1 calc PR B 2
H31F H 0.9786 0.3292 0.5221 0.103 Uiso 0.408(9) 1 calc PR B 2
C32A C 0.9814(4) 0.3262(4) 0.4486(4) 0.076(4) Uani 0.408(9) 1 d PDU B 2
H32D H 0.9715 0.3175 0.4259 0.115 Uiso 0.408(9) 1 calc PR B 2
H32E H 0.9971 0.3079 0.4588 0.115 Uiso 0.408(9) 1 calc PR B 2
H32F H 0.9950 0.3482 0.4444 0.115 Uiso 0.408(9) 1 calc PR B 2
C33 C 0.9969(3) 0.2216(3) 0.2391(4) 0.061(3) Uani 0.50 1 d P . .
H33 H 0.9837 0.2012 0.2317 0.074 Uiso 0.50 1 calc PR . .
C34 C 1.0342(4) 0.2200(4) 0.2379(6) 0.086(4) Uani 0.50 1 d P . .
C35 C 1.0543(5) 0.1865(5) 0.2262(7) 0.111(6) Uani 0.50 1 d PU . .
H35A H 1.0399 0.1732 0.2088 0.166 Uiso 0.50 1 calc PR . .
H35B H 1.0589 0.1713 0.2471 0.166 Uiso 0.50 1 calc PR . .
H35C H 1.0771 0.1933 0.2152 0.166 Uiso 0.50 1 calc PR . .
C36 C 1.0535(4) 0.2500 0.2500 0.079(4) Uani 1 4 d S . .
H36 H 1.0789 0.2500 0.2500 0.095 Uiso 1 4 calc SR . .
N1 N 0.91759(8) 0.27827(8) 0.29302(7) 0.0316(7) Uani 1 1 d . . .
N2 N 0.91434(9) 0.33814(8) 0.26858(8) 0.0346(7) Uani 1 1 d . . .
N3 N 0.9790(2) 0.2500 0.2500 0.0446(16) Uani 1 4 d S . .
O1 O 0.88830(9) 0.38877(7) 0.40460(7) 0.0405(7) Uani 1 1 d . . .
O2 O 0.88775(10) 0.33091(7) 0.44014(7) 0.0461(8) Uani 1 1 d . . .
Co1 Co 0.92015(3) 0.2500 0.2500 0.0328(4) Uani 1 4 d S . .
N4 N 1.0675(4) 0.3981(5) 0.3258(5) 0.113(5) Uani 0.50 1 d PD . .
C37 C 1.0436(4) 0.4105(5) 0.3002(6) 0.110(6) Uani 0.50 1 d PD . .
H37 H 1.0519 0.4249 0.2810 0.132 Uiso 0.50 1 calc PR . .
C38 C 1.0075(3) 0.4018(3) 0.3026(3) 0.076(3) Uani 0.50 1 d PD . .
C39 C 0.9954(3) 0.3807(4) 0.3307(4) 0.090(5) Uani 0.50 1 d PD . .
H39 H 0.9707 0.3747 0.3324 0.108 Uiso 0.50 1 calc PR . .
C40 C 1.0192(3) 0.3683(5) 0.3563(5) 0.100(5) Uani 0.50 1 d PD . .
C41 C 1.0553(4) 0.3770(5) 0.3539(5) 0.103(5) Uani 0.50 1 d PD . .
H41 H 1.0716 0.3686 0.3714 0.124 Uiso 0.50 1 calc PR . .
C42 C 0.9821(7) 0.4147(7) 0.2782(7) 0.129(9) Uani 0.50 1 d P . .
H42A H 0.9942 0.4284 0.2594 0.193 Uiso 0.50 1 calc PR . .
H42B H 0.9650 0.4302 0.2907 0.193 Uiso 0.50 1 calc PR . .
H42C H 0.9693 0.3945 0.2674 0.193 Uiso 0.50 1 calc PR . .
C43 C 1.0098(8) 0.3467(9) 0.3893(8) 0.148(9) Uani 0.50 1 d PU . .
H43A H 1.0318 0.3391 0.4014 0.222 Uiso 0.50 1 calc PR . .
H43B H 0.9960 0.3256 0.3823 0.222 Uiso 0.50 1 calc PR . .
H43C H 0.9956 0.3615 0.4057 0.222 Uiso 0.50 1 calc PR . .
C44 C 0.8340(6) 0.2580(7) 0.2226(7) 0.088(5) Uani 0.25 1 d PDU . 1
H44 H 0.8454 0.2643 0.2008 0.105 Uiso 0.25 1 calc PR . 1
C45 C 0.7966(5) 0.2588(7) 0.2201(6) 0.095(6) Uani 0.25 1 d PDU . 1
C46 C 0.7760(8) 0.2500 0.2500 0.088(7) Uani 0.50 4 d SPDU . 1
H46 H 0.7506 0.2500 0.2500 0.105 Uiso 1 8 calc SR . 1
C47 C 0.7764(11) 0.2701(11) 0.1873(8) 0.111(10) Uani 0.25 1 d PDU . 1
H47A H 0.7933 0.2771 0.1686 0.166 Uiso 0.25 1 calc PR . 1
H47B H 0.7609 0.2905 0.1931 0.166 Uiso 0.25 1 calc PR . 1
H47C H 0.7617 0.2501 0.1788 0.166 Uiso 0.25 1 calc PR . 1
N5 N 0.8585(8) 0.2500 0.2500 0.085(6) Uani 0.50 4 d SPDU . 1
O3 O 0.8460(9) 0.2500 0.2500 0.099(6) Uani 0.50 4 d SPU C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 C1 N1 127.9(3) . .
N2 C1 C2 121.7(3) . .
N1 C1 C2 110.4(3) . .
C3 C2 C5 121.3(3) . .
C3 C2 C1 105.7(3) . .
C5 C2 C1 132.7(3) . .
C8 C3 C2 122.8(3) . .
C8 C3 C4 129.4(3) . .
C2 C3 C4 107.3(3) . .
N2 C4 N1 128.8(3) 23 .
N2 C4 C3 121.7(3) 23 .
N1 C4 C3 109.4(3) . .
C6 C5 C2 116.7(3) . .
C6 C5 H5 121.7 . .
C2 C5 H5 121.7 . .
O1 C6 C5 124.8(3) . .
O1 C6 C7 113.2(3) . .
C5 C6 C7 121.9(3) . .
O2 C7 C8 124.6(3) . .
O2 C7 C6 115.0(3) . .
C8 C7 C6 120.3(3) . .
C3 C8 C7 117.0(3) . .
C3 C8 H8 121.5 . .
C7 C8 H8 121.5 . .
O1 C9 C10 118.0(2) . .
O1 C9 C14 121.8(2) . .
C10 C9 C14 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C15 119.7(4) . .
C9 C10 C15 120.2(4) . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C9 C14 C13 120.0 . .
C9 C14 C18 116.6(3) . .
C13 C14 C18 123.3(3) . .
C10 C15 C16 108.6(8) . .
C10 C15 C17 113.7(10) . .
C16 C15 C17 109.8(9) . .
C10 C15 H15 108.2 . .
C16 C15 H15 108.2 . .
C17 C15 H15 108.2 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C20 C18 C19 107.0(7) . .
C20 C18 C14 111.8(6) . .
C19 C18 C14 118.0(8) . .
C20 C18 H18 106.5 . .
C19 C18 H18 106.5 . .
C14 C18 H18 106.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C14A C9A C10A 124.2(10) . .
C14A C9A O1 118.6(10) . .
C10A C9A O1 116.0(9) . .
C9A C10A C11A 117.4(9) . .
C9A C10A C15A 122.7(11) . .
C11A C10A C15A 119.7(10) . .
C12A C11A C10A 118.3(9) . .
C12A C11A H11A 120.9 . .
C10A C11A H11A 120.9 . .
C13A C12A C11A 124.1(10) . .
C13A C12A H12A 117.9 . .
C11A C12A H12A 117.9 . .
C12A C13A C14A 117.2(10) . .
C12A C13A H13A 121.4 . .
C14A C13A H13A 121.4 . .
C9A C14A C13A 118.2(9) . .
C9A C14A C18A 117.4(10) . .
C13A C14A C18A 124.3(9) . .
C10A C15A C16A 107.8(13) . .
C10A C15A C17A 111.0(14) . .
C16A C15A C17A 107.9(14) . .
C10A C15A H15A 110.0 . .
C16A C15A H15A 110.0 . .
C17A C15A H15A 110.0 . .
C15A C16A H16D 109.5 . .
C15A C16A H16E 109.5 . .
H16D C16A H16E 109.5 . .
C15A C16A H16F 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C15A C17A H17D 109.5 . .
C15A C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
C15A C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C20A C18A C19A 107.1(10) . .
C20A C18A C14A 114.3(11) . .
C19A C18A C14A 118.2(13) . .
C20A C18A H18A 105.3 . .
C19A C18A H18A 105.3 . .
C14A C18A H18A 105.3 . .
C18A C19A H19D 109.5 . .
C18A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C18A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C18A C20A H20D 109.5 . .
C18A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C18A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
O2 C21 C22 123.2(3) . .
O2 C21 C26 116.8(3) . .
C22 C21 C26 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 C27 115.5(4) . .
C23 C22 C27 124.5(4) . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 C30 114.5(5) . .
C21 C26 C30 125.1(4) . .
C29 C27 C28 110.8(9) . .
C29 C27 C22 112.7(8) . .
C28 C27 C22 111.8(9) . .
C29 C27 H27 107.1 . .
C28 C27 H27 107.1 . .
C22 C27 H27 107.1 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C30 C26 115.6(10) . .
C32 C30 C31 110.9(9) . .
C26 C30 C31 109.4(7) . .
C32 C30 H30 106.8 . .
C26 C30 H30 106.8 . .
C31 C30 H30 106.8 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C22A C21A C26A 124.1(8) . .
C22A C21A O2 123.3(8) . .
C26A C21A O2 112.3(7) . .
C21A C22A C23A 116.0(7) . .
C21A C22A C27A 118.0(9) . .
C23A C22A C27A 125.4(8) . .
C24A C23A C22A 119.9(8) . .
C24A C23A H23A 120.1 . .
C22A C23A H23A 120.1 . .
C23A C24A C25A 122.9(9) . .
C23A C24A H24A 118.5 . .
C25A C24A H24A 118.5 . .
C26A C25A C24A 117.5(9) . .
C26A C25A H25A 121.2 . .
C24A C25A H25A 121.2 . .
C25A C26A C21A 119.0(8) . .
C25A C26A C30A 121.3(9) . .
C21A C26A C30A 119.7(8) . .
C29A C27A C28A 110.2(11) . .
C29A C27A C22A 111.8(10) . .
C28A C27A C22A 113.8(12) . .
C29A C27A H27A 106.9 . .
C28A C27A H27A 106.9 . .
C22A C27A H27A 106.9 . .
C27A C28A H28D 109.5 . .
C27A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27A C29A H29D 109.5 . .
C27A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C27A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C32A C30A C26A 110.7(11) . .
C32A C30A C31A 113.9(11) . .
C26A C30A C31A 110.0(10) . .
C32A C30A H30A 107.3 . .
C26A C30A H30A 107.3 . .
C31A C30A H30A 107.3 . .
C30A C31A H31D 109.5 . .
C30A C31A H31E 109.5 . .
H31D C31A H31E 109.5 . .
C30A C31A H31F 109.5 . .
H31D C31A H31F 109.5 . .
H31E C31A H31F 109.5 . .
C30A C32A H32D 109.5 . .
C30A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C30A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
N3 C33 C34 123.5(10) . .
N3 C33 H33 118.2 . .
C34 C33 H33 118.2 . .
C33 C34 C36 117.7(11) . .
C33 C34 C35 122.5(12) . .
C36 C34 C35 119.7(13) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 C34 118.6(15) . 2
C34 C36 H36 120.7 . .
C34 C36 H36 120.7 2 .
C1 N1 C4 107.1(3) . .
C1 N1 Co1 126.8(2) . .
C4 N1 Co1 125.8(2) . .
C1 N2 C4 120.7(3) . 24
C33 N3 C33 75.1(5) 24 .
C33 N3 C33 119.0(11) 24 23
C33 N3 C33 75.1(5) . 23
C33 N3 C33 75.1(5) 24 2
C33 N3 C33 119.0(11) . 2
C33 N3 C33 75.1(5) 23 2
C33 N3 Co1 120.5(6) 24 .
C33 N3 Co1 120.5(6) . .
C33 N3 Co1 120.5(6) 23 .
C33 N3 Co1 120.5(6) 2 .
C9 O1 C6 118.0(3) . .
C9 O1 C9A 10.8(5) . .
C6 O1 C9A 120.0(7) . .
C21 O2 C7 115.5(3) . .
C21 O2 C21A 8.7(5) . .
C7 O2 C21A 115.4(5) . .
N1 Co1 N1 89.859(10) 23 2
N1 Co1 N1 89.859(10) 23 .
N1 Co1 N1 174.3(2) 2 .
N1 Co1 N1 174.3(2) 23 24
N1 Co1 N1 89.859(10) 2 24
N1 Co1 N1 89.859(10) . 24
N1 Co1 N3 92.84(10) 23 .
N1 Co1 N3 92.84(10) 2 .
N1 Co1 N3 92.84(10) . .
N1 Co1 N3 92.84(10) 24 .
N1 Co1 N5 87.16(10) 23 .
N1 Co1 N5 87.16(10) 2 .
N1 Co1 N5 87.16(10) . .
N1 Co1 N5 87.16(10) 24 .
N3 Co1 N5 180.000(1) . .
C41 N4 C37 120.0(14) . .
C38 C37 N4 120.0(15) . .
C38 C37 H37 120.0 . .
N4 C37 H37 120.0 . .
C37 C38 C39 120.0(13) . .
C37 C38 C42 122.2(15) . .
C39 C38 C42 117.7(15) . .
C40 C39 C38 120.0(12) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0(14) . .
C39 C40 C43 126.1(16) . .
C41 C40 C43 113.8(16) . .
N4 C41 C40 120.0(14) . .
N4 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C38 C42 H42A 109.5 . .
C38 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C38 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 N5 135(3) . .
C45 C44 H44 112.7 . .
N5 C44 H44 112.7 . .
C46 C45 C44 119(3) . .
C46 C45 C47 116(2) . .
C44 C45 C47 124(2) . .
C45 C46 C45 113(3) . 2
C45 C46 C46 123.4(14) . 3_655
C45 C46 C46 123.4(14) 2 3_655
C45 C46 H46 123.4 . .
C45 C46 H46 123.4 2 .
C46 C46 H46 0.0 3_655 .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 N5 C44 65.0(19) 24 .
C44 N5 C44 99(3) 24 23
C44 N5 C44 65.0(19) . 23
C44 N5 C44 65.0(19) 24 2
C44 N5 C44 99(3) . 2
C44 N5 C44 65.0(19) 23 2
C44 N5 Co1 130.6(17) 24 .
C44 N5 Co1 130.6(17) . .
C44 N5 Co1 130.6(17) 23 .
C44 N5 Co1 130.6(17) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.325(5) .
C1 N1 1.370(4) .
C1 C2 1.458(4) .
C2 C3 1.381(5) .
C2 C5 1.403(5) .
C3 C8 1.374(4) .
C3 C4 1.454(4) .
C4 N2 1.325(5) 23
C4 N1 1.375(4) .
C5 C6 1.381(5) .
C5 H5 0.9500 .
C6 O1 1.380(4) .
C6 C7 1.415(5) .
C7 O2 1.370(4) .
C7 C8 1.404(4) .
C8 H8 0.9500 .
C9 O1 1.346(4) .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C10 C15 1.503(13) .
C11 C12 1.3900 .
C11 H11 0.9500 .
C12 C13 1.3900 .
C12 H12 0.9500 .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C18 1.574(10) .
C15 C16 1.539(13) .
C15 C17 1.547(12) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C20 1.535(10) .
C18 C19 1.544(11) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C9A C14A 1.376(9) .
C9A C10A 1.380(9) .
C9A O1 1.470(14) .
C10A C11A 1.392(9) .
C10A C15A 1.504(15) .
C11A C12A 1.383(9) .
C11A H11A 0.9500 .
C12A C13A 1.379(9) .
C12A H12A 0.9500 .
C13A C14A 1.402(9) .
C13A H13A 0.9500 .
C14A C18A 1.566(13) .
C15A C16A 1.543(16) .
C15A C17A 1.554(14) .
C15A H15A 1.0000 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A C20A 1.536(12) .
C18A C19A 1.540(13) .
C18A H18A 1.0000 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21 O2 1.344(5) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 C27 1.577(11) .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 C30 1.512(11) .
C27 C29 1.495(13) .
C27 C28 1.511(11) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C32 1.508(13) .
C30 C31 1.530(12) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C21A C22A 1.371(8) .
C21A C26A 1.394(8) .
C21A O2 1.444(10) .
C22A C23A 1.397(8) .
C22A C27A 1.575(13) .
C23A C24A 1.375(8) .
C23A H23A 0.9500 .
C24A C25A 1.388(9) .
C24A H24A 0.9500 .
C25A C26A 1.372(8) .
C25A H25A 0.9500 .
C26A C30A 1.518(12) .
C27A C29A 1.500(14) .
C27A C28A 1.501(12) .
C27A H27A 1.0000 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A C32A 1.512(13) .
C30A C31A 1.522(13) .
C30A H30A 1.0000 .
C31A H31D 0.9800 .
C31A H31E 0.9800 .
C31A H31F 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33 N3 1.319(10) .
C33 C34 1.400(18) .
C33 H33 0.9500 .
C34 C36 1.409(14) .
C34 C35 1.52(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C34 1.409(14) 2
C36 H36 0.9500 .
N1 Co1 1.927(3) .
N2 C4 1.325(5) 24
N3 C33 1.319(10) 24
N3 C33 1.319(10) 23
N3 C33 1.319(10) 2
N3 Co1 2.200(9) .
Co1 N1 1.927(3) 23
Co1 N1 1.927(3) 2
Co1 N1 1.927(3) 24
Co1 N5 2.31(3) .
N4 C41 1.390(9) .
N4 C37 1.390(9) .
C37 C38 1.390(9) .
C37 H37 0.9500 .
C38 C39 1.390(9) .
C38 C42 1.40(2) .
C39 C40 1.390(9) .
C39 H39 0.9500 .
C40 C41 1.390(9) .
C40 C43 1.52(3) .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.404(10) .
C44 N5 1.405(10) .
C44 H44 0.9500 .
C45 C46 1.397(10) .
C45 C47 1.501(10) .
C46 C45 1.397(10) 2
C46 C46 1.94(6) 3_655
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
N5 C44 1.405(10) 24
N5 C44 1.405(10) 23
N5 C44 1.405(10) 2
